MassBank Record: MSBNK-BAFG-CSL23111017429
ACCESSION: MSBNK-BAFG-CSL23111017429
RECORD_TITLE: Pyrimethanil; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Pyrimethanil
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C12H13N3
CH$EXACT_MASS: 199.1109
CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C
CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
CH$LINK: CAS
53112-28-0
CH$LINK: INCHIKEY
ZLIBICFPKPWGIZ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.225 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0v03-9200000000-4f0d98779e2a514186e6
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
35.9995 0.5 11
37.0073 2 45
38.0154 1.5 33
39.023 9.4 211
40.0182 1.3 29
41.0259 1.8 40
42.0341 40.4 909
49.0071 1.1 24
50.0148 9.7 218
51.023 44.4 999
52.0173 0.7 15
52.03 0.8 18
53.0383 12.1 272
54.0333 1.2 27
55.0538 1 22
62.0147 0.8 18
63.0225 3.4 76
65.0385 17.1 384
66.034 2 45
66.0455 3.7 83
67.0306 24.4 548
74.0149 0.8 18
75.0222 1.8 40
76.0179 0.6 13
76.0297 1.1 24
77.0383 34.6 778
78.0326 1.1 24
78.0453 0.7 15
80.0485 4.1 92
82.0642 1.2 27
88.0298 1.7 38
89.038 5 112
90.0461 0.8 18
91.0414 1.5 33
91.0538 0.9 20
92.0487 4.1 92
93.0568 3.2 72
95.0597 1 22
101.0374 1.3 29
102.0339 1.6 36
102.045 1 22
103.0406 1.7 38
105.0437 0.7 15
113.0373 5.1 114
114.0456 8.3 186
115.0414 0.6 13
115.0531 3.9 87
116.0484 1.2 27
117.0559 0.7 15
118.0506 1.1 24
119.0593 0.9 20
126.0449 1.1 24
127.0532 5 112
128.0488 1.7 38
128.0617 1.7 38
129.0439 0.8 18
129.0547 0.7 15
130.0394 1.2 27
130.0628 0.8 18
131.0607 0.8 18
139.0536 1.3 29
140.0489 13.4 301
141.0565 2.1 47
142.0525 0.7 15
143.0591 1.7 38
153.0555 0.9 20
154.0636 2.8 62
155.059 1.5 33
156.0676 1.2 27
166.0639 0.6 13
167.0613 1.5 33
168.0661 1.5 33
179.0594 0.8 18
180.0665 0.8 18
181.0751 7 157
182.0835 0.4 9
183.0827 0.5 11
//